OpenDAC / ODAC25
70 million quantum calculations for materials that pull CO₂ from air
Latest: ODAC25 (2025)
FAIR Chemistry's direct-air-capture project with Georgia Tech: datasets and models for CO₂-capturing metal-organic frameworks. ODAC23 provided ~38M DFT calculations on ~8,400 MOFs; ODAC25 (2025) scaled to nearly 70 million DFT calculations covering CO₂, H₂O, N₂ and O₂ adsorption in nearly 15,000 MOFs, including functionalized and synthetic frameworks.
Why it matters
Applies the Open Catalyst playbook to carbon removal: ODAC25's nearly 70 million DFT calculations on about 15,000 metal-organic frameworks, released CC-BY-4.0, let researchers train interatomic potentials to screen sorbents for direct air capture instead of running each framework through expensive quantum chemistry.
Facts
- ODAC25's ~70M single-point calculations make it the largest open MOF adsorption dataset — aimed squarely at making carbon-removal sorbent discovery an ML problem.
Try it yourself
Dataset and models on Hugging Face ↗ ODAC25 documentation ↗ Read the paper ↗
Lineage
Sources
GitHub · fairchem ↗fair-chem.github.io ↗opencatalystproject.org ↗